Crystallography Open Database

Information card for entry 7218362

Preview

Coordinates	7218362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H25 F3 N5 O2.5 S
Calculated formula	C28.5 H25 F3 N5 O2.5 S
SMILES	CC(=O)C.c1(cc(c2ccc(cc2)C)n(n1)c1ccc(S(=O)(=O)N)cc1)C(F)(F)F.c1cc(ccn1)c1ccncc1
Title of publication	Isostructurality in six celecoxib co-crystals introduced by solvent inclusion
Authors of publication	Wang, Xiaojuan; Zhang, Qi; Jiang, Linglei; Xu, Yun; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	48
Pages of publication	10959
a	21.71 ± 0.004 Å
b	9.5377 ± 0.0016 Å
c	27.024 ± 0.005 Å
α	90°
β	92.813 ± 0.008°
γ	90°
Cell volume	5588.9 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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